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NWRITE    =    2     
ISTART    =    0      
ICHARG    =    2        
LCHARG    =    .F.
LWAVE     =    .F.
ISPIN     =    1        
ISYM      =    0      
PREC      =    Normal    # Normal/Accurate
GGA       =    PE
Electronic Relaxation
NELM      =    100      
EDIFF     =    1E-04   
LREAL     =    Auto   
Ionic Relaxation
IBRION    =    3        
IPOT      =    0
#NFREE     =    2
#ISIF      =    2
NSW       =    1000      
EDIFFG    =    -0.1
POTIM     =    0

NEB related:
SPRING    =    -5
ICHAIN    =  0
LCLIMB    =   .TRUE.
LTANGENTOLD= .FALSE.
LDNEB    =  .FALSE.
LNEBCELL = .FALSE.
IMAGES    =    5
ICHAIN    =    0

DOS related values
ISMEAR    =    0
SIGMA     =    0.05
#NEDOS     =    1200

ALgorithm
ALGO       =    FAST

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Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
FORTRAN STOP

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4Â¥: Originally posted by С·ÉÏÀ212 at 2018-10-16 10:22:13
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